def from_parser(cls, parser):
"""
Generates an instance of EscfOutput from a parser based on the stdout
of a Turbomole executable.
Args:
parser (Parser): the parser to be used to extract the data.
Returns:
EscfOutput.
"""
dft = DFTData.from_parser(parser)
escf = EscfData.from_parser(parser)
run = RunData.from_parser(parser)
tm = TurbomoleData.from_parser(parser)
geometry = GeometryData.from_parser(parser)
basis = BasisData.from_parser(parser)
cosmo = CosmoData.from_parser(parser)
integral = IntegralData.from_parser(parser)
symmetry = SymmetryData.from_parser(parser)
return cls(dft=dft,
escf=escf,
geometry=geometry,
basis=basis,
run=run,
tm=tm,
cosmo=cosmo,
integral=integral,
symmetry=symmetry)
def test_str(testdir):
path = os.path.join(testdir, "outputs", "dscf", "h2o_std.log")
with open(path) as f:
log = f.read()
td = TurbomoleData.from_string(log)
s = str(td)
assert "Content of the TurbomoleData object" in s
assert "dscf" in s
def from_parser(cls, parser):
"""
Generates an instance of EscfOnlyOutput from a parser based on the stdout
of a Turbomole executable.
Args:
parser (Parser): the parser to be used to extract the data.
Returns:
EscfOnlyOutput.
"""
escf = EscfData.from_parser(parser)
run = RunData.from_parser(parser)
tm = TurbomoleData.from_parser(parser)
return cls(escf=escf, run=run, tm=tm)
def from_parser(cls, parser):
"""
Generates an instance of AoforceOutput from a parser based on the stdout
of a Turbomole executable.
Args:
parser (Parser): the parser to be used to extract the data.
Returns:
AoforceOutput.
"""
ni = AoforceNumericalIntegrationData.from_parser(parser)
rot = AoforceRotationalData.from_parser(parser)
vib = AoforceVibrationalData.from_parser(parser)
run = RunData.from_parser(parser)
tm = TurbomoleData.from_parser(parser)
return cls(numerical_integration=ni,
rotational=rot,
vibrational=vib,
run=run,
tm=tm)
def from_parser(cls, parser):
"""
Generates an instance of StatptOutput from a parser based on the stdout
of a Turbomole executable.
Args:
parser (Parser): the parser to be used to extract the data.
Returns:
StatptOutput.
"""
info = StatptData.from_parser(parser)
gradients = RelaxGradientsData.from_parser(parser)
convergence = RelaxConvergenceData.from_parser(parser)
run = RunData.from_parser(parser)
tm = TurbomoleData.from_parser(parser)
return cls(info=info,
gradients=gradients,
convergence=convergence,
run=run,
tm=tm)
def from_parser(cls, parser):
"""
Generates an instance of ScfOutput from a parser based on the stdout
of a Turbomole executable.
Args:
parser (Parser): the parser to be used to extract the data.
Returns:
ScfOutput.
"""
dft = DFTData.from_parser(parser)
scf = ScfData.from_parser(parser)
energies = ScfEnergiesData.from_parser(parser)
electrostatic = ElectrostaticMomentsData.from_parser(parser)
geometry = GeometryData.from_parser(parser)
basis = BasisData.from_parser(parser)
run = RunData.from_parser(parser)
tm = TurbomoleData.from_parser(parser)
cosmo = CosmoData.from_parser(parser)
spin = SpinData.from_parser(parser)
integral = IntegralData.from_parser(parser)
smearing = SmearingData.from_parser(parser)
symmetry = SymmetryData.from_parser(parser)
return cls(dft=dft,
scf=scf,
energies=energies,
electrostatic=electrostatic,
geometry=geometry,
basis=basis,
run=run,
tm=tm,
cosmo=cosmo,
spin=spin,
integral=integral,
smearing=smearing,
symmetry=symmetry)
def from_parser(cls, parser):
"""
Generates an instance of EgradOutput from a parser based on the stdout
of a Turbomole executable.
Args:
parser (Parser): the parser to be used to extract the data.
Returns:
EgradOutput.
"""
grad_data = parser.gradient
if not grad_data:
return None
dft = DFTData.from_parser(parser)
escf = EscfData.from_parser(parser)
run = RunData.from_parser(parser)
tm = TurbomoleData.from_parser(parser)
geometry = GeometryData.from_parser(parser)
basis = BasisData.from_parser(parser)
cosmo = CosmoData.from_parser(parser)
integral = IntegralData.from_parser(parser)
egrad_ex = parser.egrad_excited_state
ex_state = egrad_ex["index"] if egrad_ex is not None else None
return cls(gradients=grad_data["gradients"],
dielectric=grad_data["dielectric"],
dft=dft,
escf=escf,
geometry=geometry,
basis=basis,
run=run,
tm=tm,
cosmo=cosmo,
integral=integral,
ex_state=ex_state)
def from_parser(cls, parser):
"""
Generates an instance of GradOutput from a parser based on the stdout
of a Turbomole executable.
Args:
parser (Parser): the parser to be used to extract the data.
Returns:
GradOutput.
"""
grad_data = parser.gradient
if not grad_data:
return None
run = RunData.from_parser(parser)
tm = TurbomoleData.from_parser(parser)
memory = parser.rdgrad_memory
return cls(gradients=grad_data["gradients"],
dielectric=grad_data["dielectric"],
run=run,
tm=tm,
memory=memory)